tert-butyl N-[(2R)-4-cyclohexyl-1-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate

C30H46N4O5 — CID 146176175

IUPACtert-butyl N-[(2R)-4-cyclohexyl-1-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCOc1cccc(OC)c1-c1cc(NC(=O)[C@@H](CCC2CCCCC2)NC(=O)OC(C)(C)C)nn1CC(C)C
InChIInChI=1S/C30H46N4O5/c1-20(2)19-34-23(27-24(37-6)14-11-15-25(27)38-7)18-26(33-34)32-28(35)22(31-29(36)39-30(3,4)5)17-16-21-12-9-8-10-13-21/h11,14-15,18,20-22H,8-10,12-13,16-17,19H2,1-7H3,(H,31,36)(H,32,33,35)/t22-/m1/s1
InChIKeyBAIOPBPHBSFXLT-JOCHJYFZSA-N
MW542.72 g/mol
LogP6.42
Rot. Bonds11

About tert-butyl N-[(2R)-4-cyclohexyl-1-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-4-cyclohexyl-1-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 146176175) has the molecular formula C30H46N4O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-cyclohexyl-1-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-cyclohexyl-1-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID146176175
Molecular FormulaC30H46N4O5
Molecular Weight542.72 g/mol
Exact Mass542.35
IUPAC Nametert-butyl N-[(2R)-4-cyclohexyl-1-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCOc1cccc(OC)c1-c1cc(NC(=O)[C@@H](CCC2CCCCC2)NC(=O)OC(C)(C)C)nn1CC(C)C
InChIInChI=1S/C30H46N4O5/c1-20(2)19-34-23(27-24(37-6)14-11-15-25(27)38-7)18-26(33-34)32-28(35)22(31-29(36)39-30(3,4)5)17-16-21-12-9-8-10-13-21/h11,14-15,18,20-22H,8-10,12-13,16-17,19H2,1-7H3,(H,31,36)(H,32,33,35)/t22-/m1/s1
InChIKeyBAIOPBPHBSFXLT-JOCHJYFZSA-N
XLogP6.42
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 139393490
N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 146176347
methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate
CID 118568796
N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118568563
N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide;N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)pyrazole-3-carboxamide;N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 157127822
N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide;N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)pyrazole-3-carboxamide;N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 159996008
N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)pyrazole-3-carboxamide
CID 118568977
(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carbonyl]amino]pentanoic acid
CID 129226897
N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide
CID 118568989
5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118568864
methyl 2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate
CID 139375085
(2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 118568683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-cyclohexyl-1-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-cyclohexyl-1-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate (CID 146176175) is tert-butyl N-[(2R)-4-cyclohexyl-1-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-cyclohexyl-1-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-cyclohexyl-1-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate is COc1cccc(OC)c1-c1cc(NC(=O)[C@@H](CCC2CCCCC2)NC(=O)OC(C)(C)C)nn1CC(C)C.
What is the InChIKey of tert-butyl N-[(2R)-4-cyclohexyl-1-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is BAIOPBPHBSFXLT-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H46N4O5/c1-20(2)19-34-23(27-24(37-6)14-11-15-25(27)38-7)18-26(33-34)32-28(35)22(31-29(36)39-30(3,4)5)17-16-21-12-9-8-10-13-21/h11,14-15,18,20-22H,8-10,12-13,16-17,19H2,1-7H3,(H,31,36)(H,32,33,35)/t22-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-cyclohexyl-1-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-cyclohexyl-1-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 542.72 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-cyclohexyl-1-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146176175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).